Strong correlation in time-dependent density functional theory

ORAL

Abstract

The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency- dependent kernel of linear-response time-dependent density functional theory (TDDFT). The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. A generalization of the double-excitation kernel of dressed TDDFT is derived for this situation, and shown to be accurate in the weak-correlation regime. A simple interpolation of the kernel between carefully defined weak-correlation and strong-correlation regimes yields accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. A general definition of multiple excitations is given. Oscillator strengths are defined appropriately for lattice Hamiltonians. The exact fluctuation-dissipation formula for the ground-state XC energy for the dimer is given.

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Presenters

  • Kieron Burke

    Physics and Chemistry, Univ of California - Irvine, Chemistry, Univ of California - Irvine, University of California Irvine, Chemistry, University of California, Chemistry, University of California, Irvine, University of California, Irvine, Univ of California - Irvine, Department of Chemistry, University of California-Irvine

Authors

  • Kieron Burke

    Physics and Chemistry, Univ of California - Irvine, Chemistry, Univ of California - Irvine, University of California Irvine, Chemistry, University of California, Chemistry, University of California, Irvine, University of California, Irvine, Univ of California - Irvine, Department of Chemistry, University of California-Irvine

  • Diego Carrascal

    physics, Universidad de Oviedo

  • Jaime Ferrer

    physics, Universidad de Oviedo

  • Neepa Maitra

    physics, Hunter College, Hunter Coll, Physics and Astronomy, Hunter College, CUNY, Hunter College CUNY and the Graduate Center CUNY, Department of Physics and Astronomy, Hunter College and the City University of New York, Department of Physics and Astronomy , Hunter College of the City University of New York